3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one

C27H27N5O — CID 23581491

IUPAC3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one
SMILESCc1cccc(-c2nc(-c3cccnc3)[nH]c2-c2ccc3c(c2)n(C)c(=O)n3CC(C)C)c1
InChIInChI=1S/C27H27N5O/c1-17(2)16-32-22-11-10-20(14-23(22)31(4)27(32)33)25-24(19-8-5-7-18(3)13-19)29-26(30-25)21-9-6-12-28-15-21/h5-15,17H,16H2,1-4H3,(H,29,30)
InChIKeyXBMIMRKHWNNWEC-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.42
Rot. Bonds5

About 3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one

3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one (PubChem CID 23581491) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one
PubChem CID23581491
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one
SMILESCc1cccc(-c2nc(-c3cccnc3)[nH]c2-c2ccc3c(c2)n(C)c(=O)n3CC(C)C)c1
InChIInChI=1S/C27H27N5O/c1-17(2)16-32-22-11-10-20(14-23(22)31(4)27(32)33)25-24(19-8-5-7-18(3)13-19)29-26(30-25)21-9-6-12-28-15-21/h5-15,17H,16H2,1-4H3,(H,29,30)
InChIKeyXBMIMRKHWNNWEC-UHFFFAOYSA-N
XLogP5.42
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one
CID 23581461
5-[4-(3-methylphenyl)-2-pyrazin-2-yl-1H-imidazol-5-yl]-3-propan-2-yl-1H-benzimidazol-2-one
CID 23581526
5-[4-(3-fluorophenyl)-2-pyrazin-2-yl-1H-imidazol-5-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one
CID 23581660
5-[2-amino-4-(3-methylphenyl)-1H-imidazol-5-yl]-1,3-diethylbenzimidazol-2-one
CID 23581594
3-methyl-5-[2-(5-methyl-2-piperidin-4-ylphenyl)-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one
CID 91375287
5-[4-(3-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one
CID 23581658
2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione
CID 122368189
1,3-diethyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-2-one
CID 23647076
1-cyclohexyl-3-methyl-5-[4-(3-methylphenyl)-2-piperidin-4-yl-1H-imidazol-5-yl]benzimidazol-2-one
CID 23581450
[5-(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)-4-(3-methylphenyl)-1H-imidazol-2-yl]urea
CID 23581563
5-[5-(2-fluorophenyl)-2-pyrazin-2-yl-1H-imidazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one
CID 23581651
3-ethyl-5-[4-(3-methylphenyl)-2-piperidin-4-yl-1H-imidazol-5-yl]-1-propan-2-ylbenzimidazol-2-one
CID 23581521

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one?
The IUPAC name of 3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one (CID 23581491) is 3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one.
What is the SMILES notation for 3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one?
The canonical SMILES for 3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one is Cc1cccc(-c2nc(-c3cccnc3)[nH]c2-c2ccc3c(c2)n(C)c(=O)n3CC(C)C)c1.
What is the InChIKey of 3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one?
The InChIKey is XBMIMRKHWNNWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-17(2)16-32-22-11-10-20(14-23(22)31(4)27(32)33)25-24(19-8-5-7-18(3)13-19)29-26(30-25)21-9-6-12-28-15-21/h5-15,17H,16H2,1-4H3,(H,29,30).
What are the key properties of 3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one?
3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one has a molecular weight of 437.55 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-one is sourced from PubChem (CID 23581491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).